N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride

C20H28Cl2N4 — CID 11639816

IUPACN-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride
SMILESCC(C)c1nc(Nc2cccc(Cl)c2)ncc1CNCC1CCCC1.Cl
InChIInChI=1S/C20H27ClN4.ClH/c1-14(2)19-16(12-22-11-15-6-3-4-7-15)13-23-20(25-19)24-18-9-5-8-17(21)10-18;/h5,8-10,13-15,22H,3-4,6-7,11-12H2,1-2H3,(H,23,24,25);1H
InChIKeyQDVZFPDFBZFOPR-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.70
Rot. Bonds7

About N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride

N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride (PubChem CID 11639816) has the molecular formula C20H28Cl2N4 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride
PubChem CID11639816
Molecular FormulaC20H28Cl2N4
Molecular Weight395.38 g/mol
Exact Mass394.17
IUPAC NameN-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride
SMILESCC(C)c1nc(Nc2cccc(Cl)c2)ncc1CNCC1CCCC1.Cl
InChIInChI=1S/C20H27ClN4.ClH/c1-14(2)19-16(12-22-11-15-6-3-4-7-15)13-23-20(25-19)24-18-9-5-8-17(21)10-18;/h5,8-10,13-15,22H,3-4,6-7,11-12H2,1-2H3,(H,23,24,25);1H
InChIKeyQDVZFPDFBZFOPR-UHFFFAOYSA-N
XLogP5.70
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride?
The IUPAC name of N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride (CID 11639816) is N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride is CC(C)c1nc(Nc2cccc(Cl)c2)ncc1CNCC1CCCC1.Cl.
What is the InChIKey of N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride?
The InChIKey is QDVZFPDFBZFOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4.ClH/c1-14(2)19-16(12-22-11-15-6-3-4-7-15)13-23-20(25-19)24-18-9-5-8-17(21)10-18;/h5,8-10,13-15,22H,3-4,6-7,11-12H2,1-2H3,(H,23,24,25);1H.
What are the key properties of N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride?
N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride has a molecular weight of 395.38 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 11639816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).