4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one

C10H17N3O3 — CID 136949437

IUPAC4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N[C@H](CO)C(C)C)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3/c1-6(2)7(4-14)13-9-8(16-3)10(15)12-5-11-9/h5-7,14H,4H2,1-3H3,(H2,11,12,13,15)/t7-/m1/s1
InChIKeyMCBPZQFABNQDBZ-SSDOTTSWSA-N
MW227.26 g/mol
LogP0.21
Rot. Bonds5

About 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136949437) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136949437
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N[C@H](CO)C(C)C)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3/c1-6(2)7(4-14)13-9-8(16-3)10(15)12-5-11-9/h5-7,14H,4H2,1-3H3,(H2,11,12,13,15)/t7-/m1/s1
InChIKeyMCBPZQFABNQDBZ-SSDOTTSWSA-N
XLogP0.21
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-hydroxy-1-phenylethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975601
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136977320
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 136974783
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 136972381
4-[(2-hydroxy-3-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136977261
N-ethyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanamide
CID 137016272
4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975643
N-ethyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylpropanamide
CID 136980716
4-(1-cyclopropylethylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136973988
5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136817732
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrazin-2-one
CID 114986519
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136972316

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one (CID 136949437) is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N[C@H](CO)C(C)C)nc[nH]c1=O.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is MCBPZQFABNQDBZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-6(2)7(4-14)13-9-8(16-3)10(15)12-5-11-9/h5-7,14H,4H2,1-3H3,(H2,11,12,13,15)/t7-/m1/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one?
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 227.26 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136949437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).