6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine

C17H21ClN4 — CID 133416487

IUPAC6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine
SMILESCN(C)c1ccc(CN(C)c2cc(Cl)nc(C3CC3)n2)cc1
InChIInChI=1S/C17H21ClN4/c1-21(2)14-8-4-12(5-9-14)11-22(3)16-10-15(18)19-17(20-16)13-6-7-13/h4-5,8-10,13H,6-7,11H2,1-3H3
InChIKeyCXADBZVKQLVCCA-UHFFFAOYSA-N
MW316.84 g/mol
LogP3.71
Rot. Bonds5

About 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine

6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine (PubChem CID 133416487) has the molecular formula C17H21ClN4 and a molecular weight of 316.84 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine
PubChem CID133416487
Molecular FormulaC17H21ClN4
Molecular Weight316.84 g/mol
Exact Mass316.15
IUPAC Name6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine
SMILESCN(C)c1ccc(CN(C)c2cc(Cl)nc(C3CC3)n2)cc1
InChIInChI=1S/C17H21ClN4/c1-21(2)14-8-4-12(5-9-14)11-22(3)16-10-15(18)19-17(20-16)13-6-7-13/h4-5,8-10,13H,6-7,11H2,1-3H3
InChIKeyCXADBZVKQLVCCA-UHFFFAOYSA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-cyclopropyl-N-[(4-fluorophenyl)methyl]-N-methylpyrimidin-4-amine
CID 80953931
6-chloro-2-cyclopropyl-N-methyl-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 80953491
6-chloro-2-cyclopropyl-N-(cyclopropylmethyl)-N-methylpyrimidin-4-amine
CID 80953708
6-chloro-2-cyclopropyl-N-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 80953768
6-chloro-2-cyclopropyl-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]pyrimidin-4-amine
CID 80951090
1-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]propan-2-ol
CID 80951707
1-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]-2-methylpropan-2-ol
CID 80951237
2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]acetamide
CID 80954139
2-cyclopropyl-N,6-dimethyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 171691345
6-chloro-2-cyclopropyl-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-amine
CID 80951503
1-[[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 113344471
4-N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-N-methylpyrimidine-4,6-diamine
CID 80960822

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine (CID 133416487) is 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine is CN(C)c1ccc(CN(C)c2cc(Cl)nc(C3CC3)n2)cc1.
What is the InChIKey of 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine?
The InChIKey is CXADBZVKQLVCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4/c1-21(2)14-8-4-12(5-9-14)11-22(3)16-10-15(18)19-17(20-16)13-6-7-13/h4-5,8-10,13H,6-7,11H2,1-3H3.
What are the key properties of 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine?
6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine has a molecular weight of 316.84 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 133416487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).