1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea

C12H20N4O — CID 47328249

IUPAC1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C12H20N4O/c1-8(2)9(3)15-12(17)14-7-11-5-6-13-10(4)16-11/h5-6,8-9H,7H2,1-4H3,(H2,14,15,17)
InChIKeyYYNRFURFVAHSRS-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.63
Rot. Bonds4

About 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea

1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea (PubChem CID 47328249) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
PubChem CID47328249
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C12H20N4O/c1-8(2)9(3)15-12(17)14-7-11-5-6-13-10(4)16-11/h5-6,8-9H,7H2,1-4H3,(H2,14,15,17)
InChIKeyYYNRFURFVAHSRS-UHFFFAOYSA-N
XLogP1.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-hydroxy-2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]butanoic acid
CID 107827257
1-[(4-chloro-2-pyridinyl)methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 97352959
3-amino-2,2,3-trimethyl-N-[(2-methylpyrimidin-4-yl)methyl]butanamide
CID 65269676
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 94651103
N-[(2-methylpyrimidin-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 61016997
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
CID 103497934
2-methyl-3-(methylamino)-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 79202738
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 96518467
1-[(4-chlorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47323613
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 94651117
2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 82821483

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea (CID 47328249) is 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea is Cc1nccc(CNC(=O)NC(C)C(C)C)n1.
What is the InChIKey of 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The InChIKey is YYNRFURFVAHSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-8(2)9(3)15-12(17)14-7-11-5-6-13-10(4)16-11/h5-6,8-9H,7H2,1-4H3,(H2,14,15,17).
What are the key properties of 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea has a molecular weight of 236.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 47328249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).