(2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide

C12H20N4O3S — CID 136864153

IUPAC(2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](O)C(=O)NCCNc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H20N4O3S/c1-8-7-10(18)16-12(15-8)14-5-4-13-11(19)9(17)3-6-20-2/h7,9,17H,3-6H2,1-2H3,(H,13,19)(H2,14,15,16,18)/t9-/m1/s1
InChIKeyBFVDRXVHLSJEQN-SECBINFHSA-N
MW300.38 g/mol
LogP-0.28
Rot. Bonds8

About (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide

(2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide (PubChem CID 136864153) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide
PubChem CID136864153
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](O)C(=O)NCCNc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H20N4O3S/c1-8-7-10(18)16-12(15-8)14-5-4-13-11(19)9(17)3-6-20-2/h7,9,17H,3-6H2,1-2H3,(H,13,19)(H2,14,15,16,18)/t9-/m1/s1
InChIKeyBFVDRXVHLSJEQN-SECBINFHSA-N
XLogP-0.28
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide
CID 136665349
(2R)-2-amino-3-methyl-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]butanamide
CID 136662261
(2R)-2-amino-3-methyl-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]butanamide;hydrochloride
CID 154901897
3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide
CID 136665226
(1R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 136782473
2-(ethylamino)-4-methyl-1H-pyrimidin-6-one
CID 135840406
2-[2-(dimethylamino)ethylamino]-4-methyl-1H-pyrimidin-6-one
CID 135462793
(3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 136858396
(2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 136756310
1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea
CID 137001785
2-methyl-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 136662000
(3R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
CID 136916442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide (CID 136864153) is (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide is CSCC[C@@H](O)C(=O)NCCNc1nc(C)cc(=O)[nH]1.
What is the InChIKey of (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide?
The InChIKey is BFVDRXVHLSJEQN-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8-7-10(18)16-12(15-8)14-5-4-13-11(19)9(17)3-6-20-2/h7,9,17H,3-6H2,1-2H3,(H,13,19)(H2,14,15,16,18)/t9-/m1/s1.
What are the key properties of (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide?
(2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide has a molecular weight of 300.38 g/mol, XLogP of -0.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 136864153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).