1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea

C18H30N6O — CID 91922881

IUPAC1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)NC1CCCCC1
InChIInChI=1S/C18H30N6O/c1-23(2)10-14-11-24(17-8-9-19-13-20-17)12-16(14)22-18(25)21-15-6-4-3-5-7-15/h8-9,13-16H,3-7,10-12H2,1-2H3,(H2,21,22,25)/t14-,16-/m1/s1
InChIKeyAYELDDYRWFXZJD-GDBMZVCRSA-N
MW346.48 g/mol
LogP1.47
Rot. Bonds5

About 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea

1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea (PubChem CID 91922881) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea
PubChem CID91922881
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)NC1CCCCC1
InChIInChI=1S/C18H30N6O/c1-23(2)10-14-11-24(17-8-9-19-13-20-17)12-16(14)22-18(25)21-15-6-4-3-5-7-15/h8-9,13-16H,3-7,10-12H2,1-2H3,(H2,21,22,25)/t14-,16-/m1/s1
InChIKeyAYELDDYRWFXZJD-GDBMZVCRSA-N
XLogP1.47
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea (CID 91922881) is 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea is CN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea?
The InChIKey is AYELDDYRWFXZJD-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H30N6O/c1-23(2)10-14-11-24(17-8-9-19-13-20-17)12-16(14)22-18(25)21-15-6-4-3-5-7-15/h8-9,13-16H,3-7,10-12H2,1-2H3,(H2,21,22,25)/t14-,16-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea?
1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea has a molecular weight of 346.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 91922881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).