1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione

C21H26N4O4S2 — CID 137348537

IUPAC1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
SMILESCc1ncc(Cn2c(=O)c3cc(S(O)(O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1
InChIInChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3
InChIKeyCFFVPUNLEJMDHZ-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.55
Rot. Bonds7

About 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione

1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione (PubChem CID 137348537) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
PubChem CID137348537
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
SMILESCc1ncc(Cn2c(=O)c3cc(S(O)(O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1
InChIInChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3
InChIKeyCFFVPUNLEJMDHZ-UHFFFAOYSA-N
XLogP3.55
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione (CID 137348537) is 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione is Cc1ncc(Cn2c(=O)c3cc(S(O)(O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione?
The InChIKey is CFFVPUNLEJMDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione?
1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione has a molecular weight of 462.60 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-[dihydroxy-[(1-methylcyclopropyl)amino]-λ4-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 137348537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).