(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide

C14H21ClN4OS — CID 6476885

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide
SMILESCCCN(CCC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C14H21ClN4OS/c1-3-7-19(8-4-2)13(20)6-5-9-21-14-17-11(15)10-12(16)18-14/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,18)/b6-5+
InChIKeyPHGVNFROCBOAKH-AATRIKPKSA-N
MW328.87 g/mol
LogP3.01
Rot. Bonds8

About (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide (PubChem CID 6476885) has the molecular formula C14H21ClN4OS and a molecular weight of 328.87 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide
PubChem CID6476885
Molecular FormulaC14H21ClN4OS
Molecular Weight328.87 g/mol
Exact Mass328.11
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide
SMILESCCCN(CCC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C14H21ClN4OS/c1-3-7-19(8-4-2)13(20)6-5-9-21-14-17-11(15)10-12(16)18-14/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,18)/b6-5+
InChIKeyPHGVNFROCBOAKH-AATRIKPKSA-N
XLogP3.01
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 857392
(E)-N,N-Dimethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475110
(E)-N,N-Diethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475111
(E)-N-Ethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475112
N,N-Diethyl-2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetamide
CID 470480
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 6476879
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-(1-piperidyl)but-2-en-1-one
CID 6476880
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-morpholino-but-2-en-1-one
CID 6476881
4-Pyrimidinamine, 6-chloro-2-[[(2E)-4-oxo-4-(1-pyrrolidinyl)-2-butenyl]thio]-
CID 6476882
(E)-N-allyl-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-N-methyl-but-2-enamide
CID 6476884
(E)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-N-ethyl-N-methyl-but-2-enamide
CID 6476886
(E)-N,N-Diethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-pentenamide
CID 6476887

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide (CID 6476885) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide is CCCN(CCC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide?
The InChIKey is PHGVNFROCBOAKH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21ClN4OS/c1-3-7-19(8-4-2)13(20)6-5-9-21-14-17-11(15)10-12(16)18-14/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,18)/b6-5+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide has a molecular weight of 328.87 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N,N-dipropylbut-2-enamide is sourced from PubChem (CID 6476885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).