1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea

C20H24N6O — CID 157424648

IUPAC1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
SMILESCc1cc(NCCCCN)nc(NC(=O)Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C20H24N6O/c1-14-12-18(22-11-5-4-10-21)25-19(23-14)26-20(27)24-17-9-8-15-6-2-3-7-16(15)13-17/h2-3,6-9,12-13H,4-5,10-11,21H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyNMMGLKLYTJXFED-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.73
Rot. Bonds7

About 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea

1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea (PubChem CID 157424648) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
PubChem CID157424648
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
SMILESCc1cc(NCCCCN)nc(NC(=O)Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C20H24N6O/c1-14-12-18(22-11-5-4-10-21)25-19(23-14)26-20(27)24-17-9-8-15-6-2-3-7-16(15)13-17/h2-3,6-9,12-13H,4-5,10-11,21H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyNMMGLKLYTJXFED-UHFFFAOYSA-N
XLogP3.73
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828
1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 157343198
1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
CID 158702562
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)pyrimidin-4-yl]amino]propyl]acetamide
CID 134284813
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 147019102
1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
CID 161257591
N'-naphthalen-2-ylhexane-1,6-diamine
CID 83955962
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
CID 140900566

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea (CID 157424648) is 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea is Cc1cc(NCCCCN)nc(NC(=O)Nc2ccc3ccccc3c2)n1.
What is the InChIKey of 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is NMMGLKLYTJXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-14-12-18(22-11-5-4-10-21)25-19(23-14)26-20(27)24-17-9-8-15-6-2-3-7-16(15)13-17/h2-3,6-9,12-13H,4-5,10-11,21H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea?
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 364.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 157424648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).