1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea

C19H25N5O4S — CID 70273216

IUPAC1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N[C@@H](C)CO)cc(C3(S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C19H25N5O4S/c1-12(11-25)21-16-10-15(19(8-9-19)29(3,27)28)23-17(24-16)13-4-6-14(7-5-13)22-18(26)20-2/h4-7,10,12,25H,8-9,11H2,1-3H3,(H2,20,22,26)(H,21,23,24)/t12-/m0/s1
InChIKeyKBRJWSQMJGHDMB-LBPRGKRZSA-N
MW419.51 g/mol
LogP1.72
Rot. Bonds7

About 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea

1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 70273216) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID70273216
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N[C@@H](C)CO)cc(C3(S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C19H25N5O4S/c1-12(11-25)21-16-10-15(19(8-9-19)29(3,27)28)23-17(24-16)13-4-6-14(7-5-13)22-18(26)20-2/h4-7,10,12,25H,8-9,11H2,1-3H3,(H2,20,22,26)(H,21,23,24)/t12-/m0/s1
InChIKeyKBRJWSQMJGHDMB-LBPRGKRZSA-N
XLogP1.72
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea with MolForge

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Related Compounds

1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271418
1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 70274078
1-[4-[4-amino-6-[1-(2-hydroxyethylsulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 70271077
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-methylpropyl)urea
CID 68956923
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70276349
1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
CID 64629337
1-(2-aminoethyl)-3-[4-[4-amino-6-(1-ethylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 70276343
1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 70274076
[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid
CID 68955694
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 70274396
1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea
CID 88855589
1-[4-(1-aminopropan-2-ylamino)phenyl]-3-methylurea
CID 103388916

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea (CID 70273216) is 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N[C@@H](C)CO)cc(C3(S(C)(=O)=O)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is KBRJWSQMJGHDMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-12(11-25)21-16-10-15(19(8-9-19)29(3,27)28)23-17(24-16)13-4-6-14(7-5-13)22-18(26)20-2/h4-7,10,12,25H,8-9,11H2,1-3H3,(H2,20,22,26)(H,21,23,24)/t12-/m0/s1.
What are the key properties of 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 419.51 g/mol, XLogP of 1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 70273216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).