2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide

C17H22N6O4 — CID 67289468

IUPAC2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide
SMILESCOCC(N)CNc1ncc(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H22N6O4/c1-25-9-10(18)7-20-17-21-8-12(15(19)24)16(23-17)22-11-2-3-13-14(6-11)27-5-4-26-13/h2-3,6,8,10H,4-5,7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)
InChIKeyJZXOZGAKWGAEPP-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.48
Rot. Bonds8

About 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide

2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 67289468) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide
PubChem CID67289468
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide
SMILESCOCC(N)CNc1ncc(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H22N6O4/c1-25-9-10(18)7-20-17-21-8-12(15(19)24)16(23-17)22-11-2-3-13-14(6-11)27-5-4-26-13/h2-3,6,8,10H,4-5,7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)
InChIKeyJZXOZGAKWGAEPP-UHFFFAOYSA-N
XLogP0.48
TPSA146.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide (CID 67289468) is 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide is COCC(N)CNc1ncc(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is JZXOZGAKWGAEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4/c1-25-9-10(18)7-20-17-21-8-12(15(19)24)16(23-17)22-11-2-3-13-14(6-11)27-5-4-26-13/h2-3,6,8,10H,4-5,7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23).
What are the key properties of 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide?
2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methoxypropyl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 67289468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).