N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

C30H35Cl2N7O4 — CID 91898352

IUPACN-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCNCC)nc32)c1
InChIInChI=1S/C30H35Cl2N7O4/c1-5-24(40)36-21-11-9-10-19(14-21)17-39-28-20(16-35-29(37-28)34-13-8-7-12-33-6-2)18-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h5,9-11,14-16,33H,1,6-8,12-13,17-18H2,2-4H3,(H,36,40)(H,34,35,37)
InChIKeyDXQBCGUEDOHNHP-UHFFFAOYSA-N
MW628.56 g/mol
LogP5.87
Rot. Bonds14

About N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 91898352) has the molecular formula C30H35Cl2N7O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID91898352
Molecular FormulaC30H35Cl2N7O4
Molecular Weight628.56 g/mol
Exact Mass627.21
IUPAC NameN-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCNCC)nc32)c1
InChIInChI=1S/C30H35Cl2N7O4/c1-5-24(40)36-21-11-9-10-19(14-21)17-39-28-20(16-35-29(37-28)34-13-8-7-12-33-6-2)18-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h5,9-11,14-16,33H,1,6-8,12-13,17-18H2,2-4H3,(H,36,40)(H,34,35,37)
InChIKeyDXQBCGUEDOHNHP-UHFFFAOYSA-N
XLogP5.87
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (CID 91898352) is N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCNCC)nc32)c1.
What is the InChIKey of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is DXQBCGUEDOHNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O4/c1-5-24(40)36-21-11-9-10-19(14-21)17-39-28-20(16-35-29(37-28)34-13-8-7-12-33-6-2)18-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h5,9-11,14-16,33H,1,6-8,12-13,17-18H2,2-4H3,(H,36,40)(H,34,35,37).
What are the key properties of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 628.56 g/mol, XLogP of 5.87, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 91898352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).