(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine

C18H20N4 — CID 42381958

IUPAC(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
SMILESC#Cc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C18H20N4/c1-2-15-6-8-16(9-7-15)13-21-17-5-3-12-22(14-17)18-19-10-4-11-20-18/h1,4,6-11,17,21H,3,5,12-14H2/t17-/m0/s1
InChIKeyYVHGPBYCYXNYHT-KRWDZBQOSA-N
MW292.39 g/mol
LogP2.22
Rot. Bonds4

About (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine

(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine (PubChem CID 42381958) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
PubChem CID42381958
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
SMILESC#Cc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C18H20N4/c1-2-15-6-8-16(9-7-15)13-21-17-5-3-12-22(14-17)18-19-10-4-11-20-18/h1,4,6-11,17,21H,3,5,12-14H2/t17-/m0/s1
InChIKeyYVHGPBYCYXNYHT-KRWDZBQOSA-N
XLogP2.22
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 56822888
(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 124888646
1-pyrimidin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
CID 55249277
(3R)-N-[(5-chlorofuran-2-yl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 93318901
[2-propan-2-yloxy-5-[[(1-pyrimidin-2-ylpiperidin-3-yl)amino]methyl]phenyl]methanol
CID 45224889
[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol
CID 25460889
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 60937187
(3R)-1-pyrimidin-2-yl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-amine
CID 52511209
N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675588
N-[(2,3-dimethoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 47045756
N-[(2,5-dimethoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 47045757
(3S)-N-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 124813528

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The IUPAC name of (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine (CID 42381958) is (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine.
What is the SMILES notation for (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The canonical SMILES for (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine is C#Cc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1.
What is the InChIKey of (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The InChIKey is YVHGPBYCYXNYHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N4/c1-2-15-6-8-16(9-7-15)13-21-17-5-3-12-22(14-17)18-19-10-4-11-20-18/h1,4,6-11,17,21H,3,5,12-14H2/t17-/m0/s1.
What are the key properties of (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine has a molecular weight of 292.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine is sourced from PubChem (CID 42381958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).