N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H23N5O2 — CID 122317914

IUPACN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)c2noc3c2CCCC3)n1
InChIInChI=1S/C18H23N5O2/c1-12-10-16(23-8-4-5-9-23)21-15(20-12)11-19-18(24)17-13-6-2-3-7-14(13)25-22-17/h10H,2-9,11H2,1H3,(H,19,24)
InChIKeyBEXQQSDWOMXPLA-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.18
Rot. Bonds4

About N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 122317914) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID122317914
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)c2noc3c2CCCC3)n1
InChIInChI=1S/C18H23N5O2/c1-12-10-16(23-8-4-5-9-23)21-15(20-12)11-19-18(24)17-13-6-2-3-7-14(13)25-22-17/h10H,2-9,11H2,1H3,(H,19,24)
InChIKeyBEXQQSDWOMXPLA-UHFFFAOYSA-N
XLogP2.18
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 122254346
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318023
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyrimidine-2-carboxamide
CID 121137147
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]naphthalene-2-carboxamide
CID 122318067
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide
CID 122318432
3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122317873
3-(2-chlorophenyl)-5-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 122318020
4-cyano-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318242
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 122318097
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-5-nitrofuran-2-carboxamide
CID 122318177
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 122317877
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 71807389

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 122317914) is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1cc(N2CCCC2)nc(CNC(=O)c2noc3c2CCCC3)n1.
What is the InChIKey of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is BEXQQSDWOMXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-10-16(23-8-4-5-9-23)21-15(20-12)11-19-18(24)17-13-6-2-3-7-14(13)25-22-17/h10H,2-9,11H2,1H3,(H,19,24).
What are the key properties of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 122317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).