methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate

C13H21N3O2 — CID 114214345

IUPACmethyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate
SMILESCCCC(CC)Nc1nc(C)ncc1C(=O)OC
InChIInChI=1S/C13H21N3O2/c1-5-7-10(6-2)16-12-11(13(17)18-4)8-14-9(3)15-12/h8,10H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyCWDWDOWYYCGYQC-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.56
Rot. Bonds6

About methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate

methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate (PubChem CID 114214345) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate
PubChem CID114214345
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate
SMILESCCCC(CC)Nc1nc(C)ncc1C(=O)OC
InChIInChI=1S/C13H21N3O2/c1-5-7-10(6-2)16-12-11(13(17)18-4)8-14-9(3)15-12/h8,10H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyCWDWDOWYYCGYQC-UHFFFAOYSA-N
XLogP2.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214600
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214772
2-[[5-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 134569147
methyl 4-[(1-ethylcyclopropyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214814
4-N-hexan-3-yl-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80817968
methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
CID 114214008
methyl 4-(3-cyclopropylpropylamino)-2-methylpyrimidine-5-carboxylate
CID 114214671
methyl 4-(2-cyclopentylethylamino)-2-methylpyrimidine-5-carboxylate
CID 114214129
methyl 4-[(2-hydroxycyclopentyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214491
4-N-hexan-3-yl-5-methylpyrimidine-2,4-diamine
CID 80818217
methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214651
4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid
CID 18956257

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate (CID 114214345) is methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate is CCCC(CC)Nc1nc(C)ncc1C(=O)OC.
What is the InChIKey of methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate?
The InChIKey is CWDWDOWYYCGYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-7-10(6-2)16-12-11(13(17)18-4)8-14-9(3)15-12/h8,10H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate?
methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 114214345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).