1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea

C20H25N7O2 — CID 70305736

IUPAC1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESNc1cc(C(=O)N2CCCNCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C20H25N7O2/c21-17-12-16(19(28)27-10-1-8-22-9-11-27)25-18(26-17)13-2-4-14(5-3-13)23-20(29)24-15-6-7-15/h2-5,12,15,22H,1,6-11H2,(H2,21,25,26)(H2,23,24,29)
InChIKeyZDXFPNCOZSVIJI-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.45
Rot. Bonds4

About 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea

1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea (PubChem CID 70305736) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
PubChem CID70305736
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESNc1cc(C(=O)N2CCCNCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C20H25N7O2/c21-17-12-16(19(28)27-10-1-8-22-9-11-27)25-18(26-17)13-2-4-14(5-3-13)23-20(29)24-15-6-7-15/h2-5,12,15,22H,1,6-11H2,(H2,21,25,26)(H2,23,24,29)
InChIKeyZDXFPNCOZSVIJI-UHFFFAOYSA-N
XLogP1.45
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-3-[6-(piperidine-1-carbonyl)-3-pyridinyl]urea
CID 75503861
1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 70273268
N-[4-(1,4-diazepane-1-carbonyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 119418264
1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 70305655
1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 163581756
[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112851698
1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
CID 107172624
1-(4-fluorophenyl)-3-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]urea
CID 119310459
1-cyclobutyl-3-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]urea
CID 66661134
1-(4-aminophenyl)-3-cyclopropylurea
CID 25324133
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 3857561

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea (CID 70305736) is 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea is Nc1cc(C(=O)N2CCCNCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The InChIKey is ZDXFPNCOZSVIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c21-17-12-16(19(28)27-10-1-8-22-9-11-27)25-18(26-17)13-2-4-14(5-3-13)23-20(29)24-15-6-7-15/h2-5,12,15,22H,1,6-11H2,(H2,21,25,26)(H2,23,24,29).
What are the key properties of 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea has a molecular weight of 395.47 g/mol, XLogP of 1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(1,4-diazepane-1-carbonyl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 70305736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).