2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine

C42H44Cl2N6O8 — CID 11457132

IUPAC2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCOc1ccc(CN(Cc2ccc(OC)c(OC)c2)c2nc(Cl)nc3c(N(Cc4ccc(OC)c(OC)c4)Cc4ccc(OC)c(OC)c4)nc(Cl)nc23)cc1OC
InChIInChI=1S/C42H44Cl2N6O8/c1-51-29-13-9-25(17-33(29)55-5)21-49(22-26-10-14-30(52-2)34(18-26)56-6)39-37-38(46-41(43)47-39)40(48-42(44)45-37)50(23-27-11-15-31(53-3)35(19-27)57-7)24-28-12-16-32(54-4)36(20-28)58-8/h9-20H,21-24H2,1-8H3
InChIKeyDDYBDJUVULDAEK-UHFFFAOYSA-N
MW831.75 g/mol
LogP8.21
Rot. Bonds18

About 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine

2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 11457132) has the molecular formula C42H44Cl2N6O8 and a molecular weight of 831.75 g/mol. Its IUPAC name is 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID11457132
Molecular FormulaC42H44Cl2N6O8
Molecular Weight831.75 g/mol
Exact Mass830.26
IUPAC Name2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCOc1ccc(CN(Cc2ccc(OC)c(OC)c2)c2nc(Cl)nc3c(N(Cc4ccc(OC)c(OC)c4)Cc4ccc(OC)c(OC)c4)nc(Cl)nc23)cc1OC
InChIInChI=1S/C42H44Cl2N6O8/c1-51-29-13-9-25(17-33(29)55-5)21-49(22-26-10-14-30(52-2)34(18-26)56-6)39-37-38(46-41(43)47-39)40(48-42(44)45-37)50(23-27-11-15-31(53-3)35(19-27)57-7)24-28-12-16-32(54-4)36(20-28)58-8/h9-20H,21-24H2,1-8H3
InChIKeyDDYBDJUVULDAEK-UHFFFAOYSA-N
XLogP8.21
TPSA131.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.75
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
CID 11285926
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylpyrimidin-2-amine
CID 133383927
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-5-methylpyrimidin-2-amine
CID 133423616
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762
1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 55246405
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 171324276
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 99956217
6-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 8845028
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 7510031
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-4-amine
CID 154730251

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 11457132) is 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine is COc1ccc(CN(Cc2ccc(OC)c(OC)c2)c2nc(Cl)nc3c(N(Cc4ccc(OC)c(OC)c4)Cc4ccc(OC)c(OC)c4)nc(Cl)nc23)cc1OC.
What is the InChIKey of 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is DDYBDJUVULDAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Cl2N6O8/c1-51-29-13-9-25(17-33(29)55-5)21-49(22-26-10-14-30(52-2)34(18-26)56-6)39-37-38(46-41(43)47-39)40(48-42(44)45-37)50(23-27-11-15-31(53-3)35(19-27)57-7)24-28-12-16-32(54-4)36(20-28)58-8/h9-20H,21-24H2,1-8H3.
What are the key properties of 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine?
2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 831.75 g/mol, XLogP of 8.21, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 11457132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).