N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide

C20H25N5O3 — CID 155509787

IUPACN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
SMILESNc1ncc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c(-c2ccccc2)n1
InChIInChI=1S/C20H25N5O3/c21-20-22-9-17(18(24-20)13-4-2-1-3-5-13)19(27)23-14-8-15-12-28-16(6-7-26)11-25(15)10-14/h1-5,9,14-16,26H,6-8,10-12H2,(H,23,27)(H2,21,22,24)/t14-,15-,16-/m0/s1
InChIKeyKDWZVTMBCPLYQJ-JYJNAYRXSA-N
MW383.45 g/mol
LogP0.68
Rot. Bonds5

About N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide

N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide (PubChem CID 155509787) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
PubChem CID155509787
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC NameN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
SMILESNc1ncc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c(-c2ccccc2)n1
InChIInChI=1S/C20H25N5O3/c21-20-22-9-17(18(24-20)13-4-2-1-3-5-13)19(27)23-14-8-15-12-28-16(6-7-26)11-25(15)10-14/h1-5,9,14-16,26H,6-8,10-12H2,(H,23,27)(H2,21,22,24)/t14-,15-,16-/m0/s1
InChIKeyKDWZVTMBCPLYQJ-JYJNAYRXSA-N
XLogP0.68
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-ethylbenzamide
CID 155509981
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylindole-3-carboxamide
CID 154817178
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 155495843
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzamide
CID 154819353
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 155917444
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-methoxyphenyl)benzamide
CID 155506896
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methylpyrazole-3-carboxamide
CID 154569786
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
CID 146040090
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-ethoxybenzamide
CID 155499431
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide
CID 155498549
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 154818971
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methyl-1H-imidazole-4-carboxamide;formic acid
CID 163334480

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide (CID 155509787) is N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide is Nc1ncc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c(-c2ccccc2)n1.
What is the InChIKey of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide?
The InChIKey is KDWZVTMBCPLYQJ-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H25N5O3/c21-20-22-9-17(18(24-20)13-4-2-1-3-5-13)19(27)23-14-8-15-12-28-16(6-7-26)11-25(15)10-14/h1-5,9,14-16,26H,6-8,10-12H2,(H,23,27)(H2,21,22,24)/t14-,15-,16-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide?
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 155509787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).