ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate

C12H19N3O4 — CID 83178579

IUPACethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(C)(CO)CO)nc1C
InChIInChI=1S/C12H19N3O4/c1-4-19-10(18)9-5-13-11(14-8(9)2)15-12(3,6-16)7-17/h5,16-17H,4,6-7H2,1-3H3,(H,13,14,15)
InChIKeyZHLYHNUOKKAFNP-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.12
Rot. Bonds6

About ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate (PubChem CID 83178579) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
PubChem CID83178579
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(C)(CO)CO)nc1C
InChIInChI=1S/C12H19N3O4/c1-4-19-10(18)9-5-13-11(14-8(9)2)15-12(3,6-16)7-17/h5,16-17H,4,6-7H2,1-3H3,(H,13,14,15)
InChIKeyZHLYHNUOKKAFNP-UHFFFAOYSA-N
XLogP0.12
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 83180305
ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83182064
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 4-methyl-2-(3-methylpentan-2-ylamino)pyrimidine-5-carboxylate
CID 83179670
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210
ethyl 2-[(1-hydroxycyclopentyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 83180495
ethyl 4-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-5-carboxylate
CID 103943012

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate (CID 83178579) is ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(C)(CO)CO)nc1C.
What is the InChIKey of ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is ZHLYHNUOKKAFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-4-19-10(18)9-5-13-11(14-8(9)2)15-12(3,6-16)7-17/h5,16-17H,4,6-7H2,1-3H3,(H,13,14,15).
What are the key properties of ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 83178579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).