N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C16H17Cl2N5O3 — CID 5356575

IUPACN-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESO=C(N/N=C\c1ccc(N(CCCl)CCCl)cc1)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H17Cl2N5O3/c17-5-7-23(8-6-18)12-3-1-11(2-4-12)10-19-22-15(25)13-9-14(24)21-16(26)20-13/h1-4,9-10H,5-8H2,(H,22,25)(H2,20,21,24,26)/b19-10-
InChIKeySXLLQTNEITYMMY-GRSHGNNSSA-N
MW398.25 g/mol
LogP1.11
Rot. Bonds8

About N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 5356575) has the molecular formula C16H17Cl2N5O3 and a molecular weight of 398.25 g/mol. Its IUPAC name is N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID5356575
Molecular FormulaC16H17Cl2N5O3
Molecular Weight398.25 g/mol
Exact Mass397.07
IUPAC NameN-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESO=C(N/N=C\c1ccc(N(CCCl)CCCl)cc1)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H17Cl2N5O3/c17-5-7-23(8-6-18)12-3-1-11(2-4-12)10-19-22-15(25)13-9-14(24)21-16(26)20-13/h1-4,9-10H,5-8H2,(H,22,25)(H2,20,21,24,26)/b19-10-
InChIKeySXLLQTNEITYMMY-GRSHGNNSSA-N
XLogP1.11
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 6367976
N-[[4-(dimethylamino)phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 4250673
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide
CID 6187802
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
N-[[4-(diethylamino)phenyl]methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 4991880
3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184953
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide
CID 50988924
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 5450584
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-oxo-1H-quinoline-4-carboxamide
CID 5347000
N-[(E)-(2-chloroimidazo[1,2-a]pyridin-3-yl)methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 6899895
4-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 164880526
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 5413783

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 5356575) is N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide is O=C(N/N=C\c1ccc(N(CCCl)CCCl)cc1)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is SXLLQTNEITYMMY-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H17Cl2N5O3/c17-5-7-23(8-6-18)12-3-1-11(2-4-12)10-19-22-15(25)13-9-14(24)21-16(26)20-13/h1-4,9-10H,5-8H2,(H,22,25)(H2,20,21,24,26)/b19-10-.
What are the key properties of N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 398.25 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 5356575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).