2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide

C18H23N5O2 — CID 95223504

IUPAC2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC[C@@H]2CCN(Cc3cccc(O)c3)C2)nc(N)n1
InChIInChI=1S/C18H23N5O2/c1-12-7-16(22-18(19)21-12)17(25)20-9-14-5-6-23(11-14)10-13-3-2-4-15(24)8-13/h2-4,7-8,14,24H,5-6,9-11H2,1H3,(H,20,25)(H2,19,21,22)/t14-/m0/s1
InChIKeyKSYOECFLXWEULQ-AWEZNQCLSA-N
MW341.42 g/mol
LogP1.32
Rot. Bonds5

About 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide

2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 95223504) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide
PubChem CID95223504
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC[C@@H]2CCN(Cc3cccc(O)c3)C2)nc(N)n1
InChIInChI=1S/C18H23N5O2/c1-12-7-16(22-18(19)21-12)17(25)20-9-14-5-6-23(11-14)10-13-3-2-4-15(24)8-13/h2-4,7-8,14,24H,5-6,9-11H2,1H3,(H,20,25)(H2,19,21,22)/t14-/m0/s1
InChIKeyKSYOECFLXWEULQ-AWEZNQCLSA-N
XLogP1.32
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(methylamino)benzamide
CID 95193324
2-hydroxy-N-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 95208561
4-ethenyl-N-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95226196
N-[[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]methyl]-5-methylpyridine-3-carboxamide
CID 95211495
3-hydroxy-N-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95194185
[1-[[3-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]methylcarbamic acid
CID 135324861
3-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115883991
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 62069269
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
N-[[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-hydroxybenzamide
CID 56706496
2-(3-hydroxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 61400257
3-[(3-aminopyrrolidin-1-yl)methyl]phenol
CID 22966382

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide (CID 95223504) is 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NC[C@@H]2CCN(Cc3cccc(O)c3)C2)nc(N)n1.
What is the InChIKey of 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is KSYOECFLXWEULQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-7-16(22-18(19)21-12)17(25)20-9-14-5-6-23(11-14)10-13-3-2-4-15(24)8-13/h2-4,7-8,14,24H,5-6,9-11H2,1H3,(H,20,25)(H2,19,21,22)/t14-/m0/s1.
What are the key properties of 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide?
2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 95223504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).