2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide

C25H28N6O5 — CID 123185740

IUPAC2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1nc(Nc2ccc3c(c2)OCO3)c(C(N)=O)c(OCc2ccccc2)n1)C(N)=O
InChIInChI=1S/C25H28N6O5/c1-14(2)10-17(21(26)32)29-25-30-23(28-16-8-9-18-19(11-16)36-13-35-18)20(22(27)33)24(31-25)34-12-15-6-4-3-5-7-15/h3-9,11,14,17H,10,12-13H2,1-2H3,(H2,26,32)(H2,27,33)(H2,28,29,30,31)
InChIKeyDTTJFWHYYZCYGD-UHFFFAOYSA-N
MW492.54 g/mol
LogP2.94
Rot. Bonds11

About 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide

2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide (PubChem CID 123185740) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide
PubChem CID123185740
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1nc(Nc2ccc3c(c2)OCO3)c(C(N)=O)c(OCc2ccccc2)n1)C(N)=O
InChIInChI=1S/C25H28N6O5/c1-14(2)10-17(21(26)32)29-25-30-23(28-16-8-9-18-19(11-16)36-13-35-18)20(22(27)33)24(31-25)34-12-15-6-4-3-5-7-15/h3-9,11,14,17H,10,12-13H2,1-2H3,(H2,26,32)(H2,27,33)(H2,28,29,30,31)
InChIKeyDTTJFWHYYZCYGD-UHFFFAOYSA-N
XLogP2.94
TPSA163.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide
CID 159806385
[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 147655393
2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine
CID 112890926
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
CID 67003038
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57480312
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide
CID 137133771
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide (CID 123185740) is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide is CC(C)CC(Nc1nc(Nc2ccc3c(c2)OCO3)c(C(N)=O)c(OCc2ccccc2)n1)C(N)=O.
What is the InChIKey of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide?
The InChIKey is DTTJFWHYYZCYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-14(2)10-17(21(26)32)29-25-30-23(28-16-8-9-18-19(11-16)36-13-35-18)20(22(27)33)24(31-25)34-12-15-6-4-3-5-7-15/h3-9,11,14,17H,10,12-13H2,1-2H3,(H2,26,32)(H2,27,33)(H2,28,29,30,31).
What are the key properties of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide?
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzodioxol-5-ylamino)-6-phenylmethoxypyrimidine-5-carboxamide is sourced from PubChem (CID 123185740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).