methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate

C18H24N4O2 — CID 112864531

IUPACmethyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCN(CCC)c1cc(Nc2ccc(C(=O)OC)cc2)ncn1
InChIInChI=1S/C18H24N4O2/c1-4-10-22(11-5-2)17-12-16(19-13-20-17)21-15-8-6-14(7-9-15)18(23)24-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,19,20,21)
InChIKeyPRWDHDBBBPNRRZ-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.63
Rot. Bonds8

About methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112864531) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112864531
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Namemethyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCN(CCC)c1cc(Nc2ccc(C(=O)OC)cc2)ncn1
InChIInChI=1S/C18H24N4O2/c1-4-10-22(11-5-2)17-12-16(19-13-20-17)21-15-8-6-14(7-9-15)18(23)24-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,19,20,21)
InChIKeyPRWDHDBBBPNRRZ-UHFFFAOYSA-N
XLogP3.63
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[6-(dipropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864526
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863541
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358901
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112864253
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
4-N,4-N-dipropyl-6-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112864554

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate (CID 112864531) is methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate is CCCN(CCC)c1cc(Nc2ccc(C(=O)OC)cc2)ncn1.
What is the InChIKey of methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is PRWDHDBBBPNRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-4-10-22(11-5-2)17-12-16(19-13-20-17)21-15-8-6-14(7-9-15)18(23)24-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 328.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112864531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).