(3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate

C14H16ClN5O — CID 130433589

IUPAC(3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate
SMILES[H]/N=C(\Oc1cccc(Cl)c1)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C14H16ClN5O/c1-8(2)20-14-11(12(16)18-7-19-14)13(17)21-10-5-3-4-9(15)6-10/h3-8,17H,1-2H3,(H3,16,18,19,20)/b17-13-
InChIKeyIVOVPRYXRPNXFM-LGMDPLHJSA-N
MW305.77 g/mol
LogP2.94
Rot. Bonds4

About (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate

(3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate (PubChem CID 130433589) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate
PubChem CID130433589
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name(3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate
SMILES[H]/N=C(\Oc1cccc(Cl)c1)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C14H16ClN5O/c1-8(2)20-14-11(12(16)18-7-19-14)13(17)21-10-5-3-4-9(15)6-10/h3-8,17H,1-2H3,(H3,16,18,19,20)/b17-13-
InChIKeyIVOVPRYXRPNXFM-LGMDPLHJSA-N
XLogP2.94
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate
CID 130434476
5-(6-methoxy-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 136593338
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol
CID 155199618
2-(3-chlorophenoxy)propanimidamide;hydrochloride
CID 160750726
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
methyl 4-(3-chlorophenoxy)benzenecarboximidate
CID 82302479
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
CID 121381447
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987
ethanimidoyl 4,6-diaminopyrimidine-5-carboximidate
CID 144810644
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
4-N,5-di(propan-2-yl)pyrimidine-4,6-diamine
CID 80765801
5-(6-ethoxynaphthalene-2-carboximidoyl)-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 145130112

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate?
The IUPAC name of (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate (CID 130433589) is (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate.
What is the SMILES notation for (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate?
The canonical SMILES for (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate is [H]/N=C(\Oc1cccc(Cl)c1)c1c(N)ncnc1NC(C)C.
What is the InChIKey of (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate?
The InChIKey is IVOVPRYXRPNXFM-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-8(2)20-14-11(12(16)18-7-19-14)13(17)21-10-5-3-4-9(15)6-10/h3-8,17H,1-2H3,(H3,16,18,19,20)/b17-13-.
What are the key properties of (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate?
(3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate has a molecular weight of 305.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate is sourced from PubChem (CID 130433589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).