(3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

C15H21ClN4O3 — CID 135114485

IUPAC(3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1nc(N)nc(N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)c1Cl
InChIInChI=1S/C15H21ClN4O3/c1-8-11(16)12(19-14(17)18-8)20-5-4-10(21)15(7-20,13(22)23)6-9-2-3-9/h9-10,21H,2-7H2,1H3,(H,22,23)(H2,17,18,19)/t10-,15-/m0/s1
InChIKeyGGVVZDGIBPIZNK-BONVTDFDSA-N
MW340.81 g/mol
LogP1.46
Rot. Bonds4

About (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135114485) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135114485
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name(3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1nc(N)nc(N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)c1Cl
InChIInChI=1S/C15H21ClN4O3/c1-8-11(16)12(19-14(17)18-8)20-5-4-10(21)15(7-20,13(22)23)6-9-2-3-9/h9-10,21H,2-7H2,1H3,(H,22,23)(H2,17,18,19)/t10-,15-/m0/s1
InChIKeyGGVVZDGIBPIZNK-BONVTDFDSA-N
XLogP1.46
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid (CID 135114485) is (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid is Cc1nc(N)nc(N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)c1Cl.
What is the InChIKey of (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is GGVVZDGIBPIZNK-BONVTDFDSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-8-11(16)12(19-14(17)18-8)20-5-4-10(21)15(7-20,13(22)23)6-9-2-3-9/h9-10,21H,2-7H2,1H3,(H,22,23)(H2,17,18,19)/t10-,15-/m0/s1.
What are the key properties of (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135114485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).