(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride

C18H22ClN5O2 — CID 154902362

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride
SMILESCc1cc(=O)[nH]c(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1.Cl
InChIInChI=1S/C18H21N5O2.ClH/c1-11-8-17(24)23-16(22-11)6-7-20-18(25)14(19)9-12-10-21-15-5-3-2-4-13(12)15;/h2-5,8,10,14,21H,6-7,9,19H2,1H3,(H,20,25)(H,22,23,24);1H/t14-;/m0./s1
InChIKeyHIVYYHGWOXATTQ-UQKRIMTDSA-N
MW375.86 g/mol
LogP1.21
Rot. Bonds6

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride (PubChem CID 154902362) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride
PubChem CID154902362
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride
SMILESCc1cc(=O)[nH]c(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1.Cl
InChIInChI=1S/C18H21N5O2.ClH/c1-11-8-17(24)23-16(22-11)6-7-20-18(25)14(19)9-12-10-21-15-5-3-2-4-13(12)15;/h2-5,8,10,14,21H,6-7,9,19H2,1H3,(H,20,25)(H,22,23,24);1H/t14-;/m0./s1
InChIKeyHIVYYHGWOXATTQ-UQKRIMTDSA-N
XLogP1.21
TPSA116.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride (CID 154902362) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride is Cc1cc(=O)[nH]c(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride?
The InChIKey is HIVYYHGWOXATTQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H21N5O2.ClH/c1-11-8-17(24)23-16(22-11)6-7-20-18(25)14(19)9-12-10-21-15-5-3-2-4-13(12)15;/h2-5,8,10,14,21H,6-7,9,19H2,1H3,(H,20,25)(H,22,23,24);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 154902362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).