1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

C21H30N6O3S — CID 70305788

IUPAC1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)Nc1ccc(-c2nc(N)cc(CS(=O)(=O)C3CCCC3)n2)cc1
InChIInChI=1S/C21H30N6O3S/c1-27(2)12-11-23-21(28)25-16-9-7-15(8-10-16)20-24-17(13-19(22)26-20)14-31(29,30)18-5-3-4-6-18/h7-10,13,18H,3-6,11-12,14H2,1-2H3,(H2,22,24,26)(H2,23,25,28)
InChIKeyPYZAMURSLQXHMK-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.27
Rot. Bonds8

About 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 70305788) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID70305788
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)Nc1ccc(-c2nc(N)cc(CS(=O)(=O)C3CCCC3)n2)cc1
InChIInChI=1S/C21H30N6O3S/c1-27(2)12-11-23-21(28)25-16-9-7-15(8-10-16)20-24-17(13-19(22)26-20)14-31(29,30)18-5-3-4-6-18/h7-10,13,18H,3-6,11-12,14H2,1-2H3,(H2,22,24,26)(H2,23,25,28)
InChIKeyPYZAMURSLQXHMK-UHFFFAOYSA-N
XLogP2.27
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (CID 70305788) is 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)Nc1ccc(-c2nc(N)cc(CS(=O)(=O)C3CCCC3)n2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is PYZAMURSLQXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-27(2)12-11-23-21(28)25-16-9-7-15(8-10-16)20-24-17(13-19(22)26-20)14-31(29,30)18-5-3-4-6-18/h7-10,13,18H,3-6,11-12,14H2,1-2H3,(H2,22,24,26)(H2,23,25,28).
What are the key properties of 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 446.58 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 70305788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).