N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide

C18H25N7O3 — CID 134790177

IUPACN-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide
SMILESCC(C)NC(=O)N1CC2ON=C(C(=O)N3CCN(c4ncccn4)CC3)C2C1
InChIInChI=1S/C18H25N7O3/c1-12(2)21-18(27)25-10-13-14(11-25)28-22-15(13)16(26)23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,12-14H,6-11H2,1-2H3,(H,21,27)
InChIKeyHCHHHKMTDWPVLW-UHFFFAOYSA-N
MW387.44 g/mol
LogP-0.07
Rot. Bonds3

About N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide

N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide (PubChem CID 134790177) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide
PubChem CID134790177
Molecular FormulaC18H25N7O3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC NameN-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide
SMILESCC(C)NC(=O)N1CC2ON=C(C(=O)N3CCN(c4ncccn4)CC3)C2C1
InChIInChI=1S/C18H25N7O3/c1-12(2)21-18(27)25-10-13-14(11-25)28-22-15(13)16(26)23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,12-14H,6-11H2,1-2H3,(H,21,27)
InChIKeyHCHHHKMTDWPVLW-UHFFFAOYSA-N
XLogP-0.07
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide?
The IUPAC name of N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide (CID 134790177) is N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide.
What is the SMILES notation for N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide?
The canonical SMILES for N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide is CC(C)NC(=O)N1CC2ON=C(C(=O)N3CCN(c4ncccn4)CC3)C2C1.
What is the InChIKey of N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide?
The InChIKey is HCHHHKMTDWPVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-12(2)21-18(27)25-10-13-14(11-25)28-22-15(13)16(26)23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,12-14H,6-11H2,1-2H3,(H,21,27).
What are the key properties of N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide?
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide has a molecular weight of 387.44 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide is sourced from PubChem (CID 134790177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).