N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane

C21H35N5OS — CID 144708093

IUPACN-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane
SMILESC=C.Cc1nc(NC2CCN(C3CC3)CC2)c(C)c(-c2c(C)noc2C)n1.S.[H][H]
InChIInChI=1S/C19H27N5O.C2H4.H2S.H2/c1-11-18(17-12(2)23-25-13(17)3)20-14(4)21-19(11)22-15-7-9-24(10-8-15)16-5-6-16;1-2;;/h15-16H,5-10H2,1-4H3,(H,20,21,22);1-2H2;1H2;1H
InChIKeyYECNVGQYFIPLGX-UHFFFAOYSA-N
MW405.61 g/mol
LogP4.56
Rot. Bonds4

About N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane

N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane (PubChem CID 144708093) has the molecular formula C21H35N5OS and a molecular weight of 405.61 g/mol. Its IUPAC name is N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane.

Molecular Properties

Compound NameN-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane
PubChem CID144708093
Molecular FormulaC21H35N5OS
Molecular Weight405.61 g/mol
Exact Mass405.26
IUPAC NameN-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane
SMILESC=C.Cc1nc(NC2CCN(C3CC3)CC2)c(C)c(-c2c(C)noc2C)n1.S.[H][H]
InChIInChI=1S/C19H27N5O.C2H4.H2S.H2/c1-11-18(17-12(2)23-25-13(17)3)20-14(4)21-19(11)22-15-7-9-24(10-8-15)16-5-6-16;1-2;;/h15-16H,5-10H2,1-4H3,(H,20,21,22);1-2H2;1H2;1H
InChIKeyYECNVGQYFIPLGX-UHFFFAOYSA-N
XLogP4.56
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-methoxycyclobutyl)-2,5-dimethylpyrimidin-4-amine
CID 90454038
3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol
CID 146777907
2-[2-chloro-5-(oxiran-2-ylmethoxy)phenyl]-N-(1-cyclopropyl-2-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
CID 123332568
N-cyclobutyl-2,5,6-trimethylpyrimidin-4-amine
CID 130906121
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol
CID 142729633
(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883890
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5,6-dimethylpyrimidin-4-amine
CID 86286188
3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole
CID 125017551
N-cyclopentyl-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 80932373
2,5,6-trimethyl-N-piperidin-4-ylpyrimidin-4-amine
CID 94075339
6-chloro-2-cyclopropyl-N-(1-cyclopropylpyrrolidin-3-yl)-5-methylpyrimidin-4-amine
CID 80972393
4-N-cyclopentyl-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80769676

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane?
The IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane (CID 144708093) is N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane.
What is the SMILES notation for N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane?
The canonical SMILES for N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane is C=C.Cc1nc(NC2CCN(C3CC3)CC2)c(C)c(-c2c(C)noc2C)n1.S.[H][H].
What is the InChIKey of N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane?
The InChIKey is YECNVGQYFIPLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.C2H4.H2S.H2/c1-11-18(17-12(2)23-25-13(17)3)20-14(4)21-19(11)22-15-7-9-24(10-8-15)16-5-6-16;1-2;;/h15-16H,5-10H2,1-4H3,(H,20,21,22);1-2H2;1H2;1H.
What are the key properties of N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane?
N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane has a molecular weight of 405.61 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,5-dimethylpyrimidin-4-amine;ethene;molecular hydrogen;sulfane is sourced from PubChem (CID 144708093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).